(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one

C15H27NO — CID 139447210

IUPAC(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one
SMILESC=CC[C@H](C(=O)N1CC[C@@H](C)[C@@H](C)C1)C(C)C
InChIInChI=1S/C15H27NO/c1-6-7-14(11(2)3)15(17)16-9-8-12(4)13(5)10-16/h6,11-14H,1,7-10H2,2-5H3/t12-,13+,14+/m1/s1
InChIKeyDGYAIEFJPGRIKG-RDBSUJKOSA-N
MW237.39 g/mol
LogP3.34
Rot. Bonds4

About (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one

(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one (PubChem CID 139447210) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one
PubChem CID139447210
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one
SMILESC=CC[C@H](C(=O)N1CC[C@@H](C)[C@@H](C)C1)C(C)C
InChIInChI=1S/C15H27NO/c1-6-7-14(11(2)3)15(17)16-9-8-12(4)13(5)10-16/h6,11-14H,1,7-10H2,2-5H3/t12-,13+,14+/m1/s1
InChIKeyDGYAIEFJPGRIKG-RDBSUJKOSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one?
The IUPAC name of (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one (CID 139447210) is (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one.
What is the SMILES notation for (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one?
The canonical SMILES for (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one is C=CC[C@H](C(=O)N1CC[C@@H](C)[C@@H](C)C1)C(C)C.
What is the InChIKey of (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one?
The InChIKey is DGYAIEFJPGRIKG-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H27NO/c1-6-7-14(11(2)3)15(17)16-9-8-12(4)13(5)10-16/h6,11-14H,1,7-10H2,2-5H3/t12-,13+,14+/m1/s1.
What are the key properties of (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one?
(2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4R)-3,4-dimethylpiperidin-1-yl]-2-propan-2-ylpent-4-en-1-one is sourced from PubChem (CID 139447210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).